(2R)-2,2'-(4-HYDROXY-5,7-DIOXO-5,7-DIHYDRO-2H-FURO[2,3-F]ISOINDOLE-2,6(3H)-DIYL)DIPROPANOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VQOAQUIDELNUAB-ZZCQVLGYSA-N
Smiles C[C@H](C1Cc2c(O)c3C(=O)N(C(C)C(=O)O)C(=O)c3cc2O1)C(=O)O
InChI
InChI=1S/C16H15NO8/c1-5(15(21)22)9-3-7-10(25-9)4-8-11(12(7)18)14(20)17(13(8)19)6(2)16(23)24/h4-6,9,18H,3H2,1-2H3,(H,21,22)(H,23,24)/t5-,6?,9?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15NO8
Molecular Weight 349.29
AlogP 0.87
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 141.44
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1995.26 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 1995.26 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259657
PubChem 76323004
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